ChemSpider 2D Image | 3-Phenyl-5,6-dihydroimidazo(2,1-b)thiazole | C11H10N2S

3-Phenyl-5,6-dihydroimidazo(2,1-b)thiazole

  • Molecular FormulaC11H10N2S
  • Average mass202.275 Da
  • Monoisotopic mass202.056473 Da
  • ChemSpider ID171271

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Phenyl-5,6-dihydroimidazo(2,1-b)thiazole
3-Phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol [German] [ACD/IUPAC Name]
3-Phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole [ACD/IUPAC Name]
3-Phényl-5,6-dihydroimidazo[2,1-b][1,3]thiazole [French] [ACD/IUPAC Name]
Imidazo[2,1-b]thiazole, 5,6-dihydro-3-phenyl- [ACD/Index Name]
36065-41-5 [RN]
36103-96-5 [RN]
3-phenyl-5,6-dihydroimidazo[2,1-b]thiazole
3-Phenyl-5,6-dihydro-imidazo[2,1-b]thiazole
3-PHENYL-5H,6H-IMIDAZO[2,1-B][1,3]THIAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS039186 [DBID]
AIDS-039186 [DBID]
EU-0005891 [DBID]
NSC102159 [DBID]
NSC86243 [DBID]
ZINC00189103 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 354.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 168.4±28.7 °C
    Index of Refraction: 1.713
    Molar Refractivity: 60.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 11.73
    ACD/KOC (pH 5.5): 190.49
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.59
    ACD/KOC (pH 7.4): 236.81
    Polar Surface Area: 41 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 154.1±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000626 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  179.5
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  755.44 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -7.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7793
   Biowin2 (Non-Linear Model)     :   0.8739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1971
   Biowin6 (MITI Non-Linear Model):   0.0987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2636
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0835 Pa (0.000626 mm Hg)
  Log Koa (Koawin est  ): 10.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-005 
       Octanol/air (Koa) model:  0.00366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  0.227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.2462 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.854 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8832
      Log Koc:  3.946 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.442 (BCF = 27.65)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.437E+005  hours   (3.515E+004 days)
    Half-Life from Model Lake : 9.204E+006  hours   (3.835E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0166          2.89         1000       
   Water     17.9            360          1000       
   Soil      81.8            720          1000       
   Sediment  0.201           3.24e+003    0          
     Persistence Time: 738 hr

    Click to predict properties on the Chemicalize site


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